Infrared Spectra of Metal (II) Complexes of 1, 3, 4-Thiadiazole-2, 5-Dithiol, 5-Amino-L, 2, 4-Dithiazol-3-Thione and Their Acetyl Derivatives

An infrared spectral interpretation of the structure of fifteen solid complexes formed by Co(II), Cu(II), Cd(II), Hg(II), Pb(II) and Zn(II) with ligands 1, 3, 4-thiadiazole-2, 5-dithiol (bismuthiol), 5-amino-l, 2, 4-dithiazolin-3-thione (xanthane) and the 2-acetyl-l, 3, 4-thiadiazol-5-thione and 5-acetylamide-l, 2, 4-dithiazol-3-t)thione derivatives is performed. The coexistence of different tautomers of bismuthiol and xanthane in the solid state is proposed. The bismuthiol-metal complexes display a unique and similar polymeric structure involving one tautomer. The xanthane-metal complexation stabilizes the 1, 1-dithiolate-type polymeric species; complexation with Cd, Co and Hg metal ions also stabilizes polymers involving the perthiocyanic teutomer.     

Mass Spectrometry of Some Benzylidene Imidazolidinediones and Thiazolidinediones. III- Positive and Negative Electron Impact Mass Spectra of Chlorobenzyl Imidazolidinedione or Thiazolidinedione Compounds

In the present investigation, a study of the electron-impact mass spectrometry in positive- and negative-ion modes is reported for a series of 3-chlorobenzyl-5-benzylidene-imidazolidine-2,4-dione and -thiazolidine-2,4-dione derivatives previously synthetized.     

Mass Spectral Fragmentation Patterns of Some Substituted 10,Ll-Dihydro-5H-Dibenzo[A,D] Cycloheptene-5-One and 9,10-Dihydro-4H-Benzo [4,5]Cyclohepta[1,2-B]Thiophene-4-One

Electron impact mass spectra of some substituted 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one and 9,10-dihydro-4H-benzo[4,5] cyclohepta[1,2-b] thiophene-4-one have been recorded and the identity of various ions in the mass spectra established. Substituted dibenzosuberones (2-6) exhibit one main fragmentation route, which include the elimination of the tropolone molecule from the dibenzosuberone fragment cation. Their monothiophene analogues(7-11) exhibit characteristic CO elimination from the molecular ion and formation of corresponding naphtho[1,2-b]thiophene radical cation which after elimination of CS or HCS from the thiophene nuclei give rise to the benzotrophyne radical cation.     

Electron spectra of 4-substituted 1,2,4-triazine-3(2H)-thion(one)-5(4H)-ones

Substitution reactions in 1,2,4-triazine-3,5-thiones are studied. Their interaction with sodium nitrite in a hydrochloric acid medium and with N,N-dimethylcarbamoylbromide yields the 4-nitroso, azo, and carbamoyl derivatives of 1,2,4-triazines. The assignment of absorption bands in electron spectra of the compounds is discussed. Sumy State University, 2, Korsakov St., Sumy, 244007, Ukraine. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 1, pp. 112–115, January–February, 1997.     

The Vibrational Spectra and Normal Coordinate Analysis of Semiconducting Y2BaCuO5

Both infrared (FTIR) and Raman spectra have been measured for the green semiconducting Y₂BaCuO₅ (2:1:1) in the Y-Ba-Cu-O system. Factor group analysis and normal-coordinate-analysis calculations have been conducted for this phase in order to determine the symmetries, the wavenumber locations and the eigenvector nature of its first-order modes of vibration along with the appropriate set of modified GVF force constants. The predicted vibrational spectral results are in good agreement with the experimentally observed FTIR and Raman spectral data. The generated force constants are interpreted along with those for related phases on the basis of structure.     

Structural and Stereochemical Analysis of Some 9-Phenyl-8-N-substituted Thiocarbamoyl-7,8-Diazabicyclo [4.3.0]non-6-enes by NMR and Mass Spectrometric Techniques

In this study the structural and stereo chemical analysis of some 9-Phenyl-8-N-Substituted thiocarbamoyl-7,8-diazabicyclo[4.-3.0] and the new synthesized 5-Methyl–9-phenyl-8-N-Substituted-thiocarbamoyl-7, 8-diazabicyclo[4.-3.0]non-6-enes derivatives were studied by 2D NMR, 1D NOE experiments and electron impact mass spectrometry were reported. The N-substituted thiocarbamoyl compounds were mixtures of diastereomers as evidenced by differing Rf values on TLC plates. They were separated by successive applications of preparative TLC and structures were elucidated by IR, ¹R-NMR, ¹³C-NMR, DEPT, 2D-NMR and EI-MASS techniques. The is-trans isomerism of the compounds were determined by means of ¹H-NMR, ¹³C-NMR and 1D NOE difference experiments. The conformation analysis of the bicyclic ring system was based on NOE difference experiments and NOESY spectra of compound-11. For the application of 1D NOE experiments, compound 11 was selected.     

甘蔗渣高沸醇木质素光谱分析与结构测定

甘蔗渣高沸醇(HBS)木质素是高沸醇溶剂法制浆过程中得到的高分子材料。从红外谱图显示,在1 700和1 328 cm-1处存在吸收峰值,说明HBS木质素存在非共轭羰基作用。紫外谱图在201 nm处存在n→π*电子跃迁。表明有较大的不饱和性。从1H NMR图谱中看出存在明显的紫丁香基苯和愈疮木基环结构。实验测定了甘蔗渣HBS木质素的元素组成和甲氧基含量,并计算得到经典的C₉结构模型。其结构形式为C₉H_9.79O_2.58(OCH₃)0.75。其重均分子量测定结果为2 674 g·mol-1。     

CNDO/S Method Interpretation of Ultraviolet Spectra of 4-Nitro and 5-Nitroimidazoles

The uv spectra of several nitroimidazoles are reported. These experimental results are interpreted using CNDO/S method (Complete Neglect of Differential Overlap for Spectroscopy). Calculations show that observed transitions are π→π* type transitions.     

Mass Spectrometry of Some Benzylidene Imidazolidinediones and Thiazolidinediones. II- chlorobenzyl imidazolidinedione and Fluoro or Chlorobenzyl Thiazolidinedione Compounds

In the present investigation, a study of the electron impact mass spectrometry data is reported for seven compounds of a series of some 3-(4-chlorobenzyl)-5-benzylidene-imidazolidine-2, 4-diones and 3-(4-fluoro or chlorobenzyl)-5-benzylidene-thiazolidine-2, 4-diones previously synthesized.     

Mass Spectra of Heavy and Light Mesons Using Asymptotic Iteration Method

The non-relativistic radial Schrödinger equation is analytically solved using asymptotic iteration method within the framework of a general interaction potential whose special cases are the Cornell and Cornell plus harmonic potentials. The energy eigenvalues expression is derived in three dimensional space, which is further used to calculate the mass spectra of cc, bb, bc, cs, bs and bq mesons. The obtained results of this work are in good agreement with experimental and other relativistic results and also improved in comparison with other non-relativistic recent studies.     

The Mass Spectra and Disproportionation Studies of a Nitrogen Compound of Mercury (I) with 1,10 Phenanthroline

A nitrogen compound of mercury (1) was prepared by reaction of 1,10 phenanthroline with mercurous nitrate. The mass spectra of this resulting precipitate was made and its distinguished features have been discussed. The results of various investigations suggest that disproportionation of the Hg(I) state did not occur.     

卡培他滨、5'-脱氧-5-氟胞苷和5'-脱氧-5-氟尿苷的真空紫外光电 离、光解离

利用红外激光解吸/真空紫外光电离质谱方法, 研究了核苷类抗癌药物卡培他滨及其代谢物5'-脱氧-5-氟胞苷和5'-脱氧-5-氟尿苷的光电离、光解离过程. 较低光子能量下, 可在质谱图上观察到分子离子峰及少量碎片离子, 增加光子能量使碎片离子峰大量出现. 另外对三种核苷的特征碎片, 如(M- H₂O)⁺、(Base+H)⁺、(Base+2H)⁺、(Base+30)⁺、(Base+60)⁺及戊糖离子进行了归属,并对可能的解离路径进行了讨论. 利用量子化学从头算方法研究了三种核苷可能的脱羟基过程及相应能量.     

Eu3+:Y2SiO5晶体透射光谱和荧光谱研究

在室温条件下,对Ｅｕ＾３＋：Ｙ２ＳｉＯ５晶体的透射光谱和４５７．９ｎｍＡｒ＾＋激光激发荧光谱进行测量和研究。这些光谱表明,Ｅｕ＾３＋离子在Ｙ２ＳｉＯ５晶体中占据两种最低对称性Ｃ１格位。利用透射光谱和荧光谱对Ｅｕ＾３＋离子的最低激发态＾５Ｄ０的两种格位光谱进行了成功分离。实验发现,在＾５Ｄ０态两种格位谱的谱宽只有０．１ｎｍ左右,其峰间隔约为０．１８ｎｍ。另外,文中还测量了Ｅｕ＾３＋离子的基态＾７ＦＪ     

光促进下脂肪酸甲酯的合成及质谱(MS)分析

本文报道了光促进下脂肪酸甲酯合成的新方法,并对１９种甲酯化产物的质谱（ＭＳ）图进行了分析。通过对这些甲酯ＭＳ图的分析,对含两种γ－Ｈ脂肪酸甲酯的Ｍｃｌａｆｆｅｒｔｙ重排进入了深入的探讨,并对同一类型甲酯随碳链增长时重排的规律进行了讨论。     

Identification and Characterization of 4-Hydroxy-2H-1,2-benzothiazine-3-carboxylic Acid 1,1-Dioxide Derivatives by Mass Spectroscopy

Electron impact mass spectral fragmentation of certain esters and amides derived from 4-hydroxy-2H-1,2-benzothiazine-3-carboxylic acid 1,1-dioxide is described. Common ions to both series may be observed, as well as others allowing them to be differentiated. The method is promissory for identification and analysis of these compounds.     

冬枣光谱数据的灰色关联分析及叶片氮素含量预测

采用灰色理论对冬枣叶片氮素含量和光谱反射率之间进行了灰度关联分析,分析结果显示波长560,678以及786 nm处的光谱反射率(G560,R678,NIR786)与冬枣叶片氮素含量之间的灰色关联度最高。利用上述三个特征波段光谱反射率计算得到的植被指数共计9个。进一步运用灰色系统理论分析了九种植被指数与叶片氮素含量的灰色关联度,结果显示：归一化植被指数(NDVI)、绿色比值植被指数(GRVI)、归一化差异绿度植被指数(NDGI)、绿色归一化植被指数(GNDVI)和组合归一化植被指数(CNDVI)等5个指数与叶片氮素含量的灰色关联度较高。利用3个特征波段的光谱反射率和5个关联度较高的植被指数,分别采用最小二乘支持向量机(LS-SVM)以及GM(1,N)模型建立了冬枣叶片氮素含量预测模型。结果表明,采用特征波段光谱反射率(G560,R678,NIR786)建立的冬枣叶片氮素含量GM(1,N)模型的精度最高,预测R2达0.928,验证R2达0.896。     

Optical Absorption Spectra of Gd2BaCoO5 and Y2BaCoO5

The marked differences found in the optical spectra of the brown coloured Gd₂BaCoO₅ and the green coloured Y₂BaCoO₅ oxides, have been explained taking into account the different crystal structures that they present. While Gd₂BaCoO₅ shows orthorhombic symmetry, space group Immm, with the cobalt located at distorted octahedral coordination (CoO₆), the Y₂BaCoO₅ crystallizes with orthorhombic symmetry, space group Pnma, in which the cobalt is surrounded by five oxygen atoms, forming distorted square pyramids (CoO₅) which have C_4V as point symmetry.     

Optical Absorption Spectra of Gd2BaCoO5 and Y2BaCoO5

The marked differences found in the optical spectra of the brown coloured G₂BaCoO₅ and the green coloured Y₂BaCoO₅ oxides, have been explained taking into account the different crystal structures that they present. While Gd₂BaCoO₅ shows orthorhombic symmetry, space group lmmm, with the cobalt located at distorted octahedral coordination (CoO₆), the Y₂BaCoO₅ crystallizes with orthorhombic symmetry, space group Pnma, in which the cobalt is surrounded by five oxygen atoms, forming distorted square pyramids (CoO₅) which belong to the C_4v group symmetry.     

Electronic and Resonance Raman Spectra of the Hexanuclear Cluster [Ru30(02CCH3)6 {(pyrazine)Ru(NH3)5}3 6+

Abstract

The trinuclear [Ru³0(00CCH³)⁶, (pyrazine)³] cluster reacts with pentaammineruthenium(II) ions, yielding a hexanuclear pyrazine bridged complex. The hexanuclear cluster exhibits a broad absorption band around 1000 nm and a strong band at 533 nm, ascribed to metal-metal and metal-pyrazine charge transfer transitions, respectively. Excitation at the visible band leads to the enhancement of the totally symmetric vibrational modes of pyrazine at 1605, 1230, 1085 and 700 cm?¹, and of a vibrational peak at 335 cm?¹, ascribed to the Ru(peripheral)-N(pyrazine) stretching mode. The spectroscopic data are consistent with a weak coupling between the central and peripheral ruthenium ions.     

咪唑[4, 5-f] 1, 10-邻菲罗啉及其2-取代芳基衍生物的电子结构与光谱性质

分别采用B3LYP/6-31G(d)和CIS/6-31G(d)方法对咪唑[4, 5-f] 1, 10-邻菲罗啉(ip)及其8种2-取代芳基衍生物的基态(S0)和单重激发态(S1)的几何构型进行了全优化, 并采用含时的度泛函理论(TD-DFT)计算了上述化合物的电子吸收和电子发射光谱. 分析了取代基对咪唑[4, 5-f] 1, 10-邻菲罗啉的电子结构、前线分子轨道、电离势Ip、电子亲和势EA及电子光谱的影响. 计算结果表明, 取代基使8种取代衍生物前线分子轨道(LUMO-HOMO)能隙降低,导致其最大吸收和发射波长均发生了红移. 化合物1～8的跃迁类型均为分子内电荷转移（ICT）跃迁,且1～4和5～8的电子转移方向刚好相反. 溶剂对其电子光谱也有影响, 振子强度增大, 最大发射波长红移. 另外, 8种取代衍生物的电离势降低, 电子亲和势增大, 化合物1~4易于空穴的注入, 5~8易于电子的注入.